(3aS,6aS)-2-(dimethylcarbamoyl)-5-[(4-ethylphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 677406
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1ccc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(cc1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C19H27N3O3/c1-4-14-5-7-15(8-6-14)9-21-10-16-11-22(18(25)20(2)3)13-19(16,12-21)17(23)24/h5-8,16H,4,9-13H2,1-3H3,(H,23,24)/t16-,19-/m0/s1
• InChIKey: JTVPCGRPCCILTM-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[(4-ethylphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[(4-ethylphenyl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-(4-ethylbenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.414612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2626852
• LogD (pH = 7.4): -1.2631208
• Log P: -1.260764
• 摩尔折射率: 96.6538 cm^3
• 极化性: 37.122013 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.89
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4